2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C29H27BrN6O2S2 — CID 23942004

About 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 23942004) has the molecular formula C29H27BrN6O2S2 and a molecular weight of 635.61 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
• PubChem CID: 23942004
• Molecular Formula: C29H27BrN6O2S2
• Molecular Weight: 635.61 g/mol
• Exact Mass: 634.08
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
• SMILES: Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)C2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C29H27BrN6O2S2/c1-16-6-4-5-7-19(16)24-20(14-31)26(32)36(21-12-29(2,3)13-22(37)25(21)24)27-34-35-28(40-27)39-15-23(38)33-18-10-8-17(30)9-11-18/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38)
• InChIKey: DGHRZZDTCXVGMH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 23942004) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)C2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?

The InChIKey is DGHRZZDTCXVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN6O2S2/c1-16-6-4-5-7-19(16)24-20(14-31)26(32)36(21-12-29(2,3)13-22(37)25(21)24)27-34-35-28(40-27)39-15-23(38)33-18-10-8-17(30)9-11-18/h4-11,24H,12-13,15,32H2,1-3H3,(H,33,38).

What are the key properties of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 635.61 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 23942004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).